Andrew C Simmonett
13PUBLICATIONS
112CO-AUTHORS
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Publications (13)
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|Jun 10, 2025
Efficient and scalable electrostatics via spherical grids and treecode summation.Andrew C Simmonett, Bernard R Brooks, Thomas A Darden
|Sep 20, 2024
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.Wonmuk Hwang, Steven L Austin, Arnaud Blondel
|May 15, 2024
Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP.Jorge Nochebuena, Andrew C Simmonett, G Andrés Cisneros
|Dec 28, 2023
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.Peter Eastman, Raimondas Galvelis, Raúl P Peláez
|Aug 01, 2023
MBX: A many-body energy and force calculator for data-driven many-body simulations.Marc Riera, Christopher Knight, Ethan F Bull-Vulpe
|May 12, 2021
The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry.Samarjeet Prasad, Andrew C Simmonett, Rubén Meana-Pañeda
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Frequent Collaborators
4 joint publications
Richard W Pastor
3 joint publications
Andreas Krämer
3 joint publications
Jeffery B Klauda
3 joint publications
Bernard R Brooks
2 joint publications
Lori A Burns
2 joint publications
Henry F Schaefer
2 joint publications
Rollin A King
2 joint publications
T Daniel Crawford
2 joint publications
Peter Eastman
2 joint publications
John D Chodera
